Kohn-Sham theory and the representability problem

Eduardo V. Ludeña, Vladimiro Mujica

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Resumen

The representability problems related to the one-particle density ρ{variant}(1) and, more generally, to the 1-matrix γ(1,1') are discussed in the context of the Kohn-Sham (KS) formalism. It is shown that this formalism implies a projection (on a one-particle space) which does not preserve the representability conditions. A comparison between interacting and non-interacting systems is made, in the spirit of the Hohenberg-Kohn theorem, and it is shown that even though these systems may have the same one-particle densities they must necessarily have different 1- and 2-matrices. A more general approach based on a constrained variation is also outlined. The implications of this result on the energy functional are analysed.

Idioma originalInglés
Páginas (desde-hasta)9-28
Número de páginas20
PublicaciónJournal of Molecular Structure: THEOCHEM
Volumen210
N.ºC
DOI
EstadoPublicada - 1 nov. 1990
Publicado de forma externa

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